Details of the Drug

General Information of Drug (ID: DMIYJFV)

Drug Name
Nicorandil
Synonyms
Adancor; Dancor; Ikorel; Nicorandilum; Sigmart; Aventis Brand of Nicorandil; Aventis Pharma Brand of Nicorandil; Merck Brand of Nicorandil; Merck Lipha Sante Brand of Nicorandil; Nicorandil Aventis Brand; Nicorandil Merck Brand; Rhone Poulenc Rorer Brand of Nicorandil; SG 75; SG75; Ikorel (TN); Nicorandilum [INN-Latin]; RP-46417; Rhone-Poulenc Rorer Brand of Nicorandil; SG-75; Sigmart (TN); Nitrate, 2-Nicotinamidethyl; Nitrate, 2-Nicotinamidoethyl; N-(2-Hydroxyethyl)nicotinamide nitrate; Nicorandil (JP15/USAN/INN); Nicorandil [USAN:BAN:INN:JAN]; N-(2-Hydroxyethyl)nicotinamide nitrate (ester); N-[2-(Nitrooxy)ethyl]pyridine-3-carboxamide; 2 Nicotinamidethyl Nitrate; 2 Nicotinamidoethyl Nitrate; 2-(Nicotinamido)ethyl nitrat; 2-(Pyridine-3-carboxamido)ethyl Nitrate; 2-(pyridine-3-carbonylamino)ethyl nitrate; 2-Nicotinamidethyl Nitrate; 2-Nicotinamidoethyl nitrate; 2-[(pyridin-3-ylcarbonyl)amino]ethylnitrat
Indication
Disease Entry ICD 11 Status REF
Angina pectoris BA40 Approved [1]
Therapeutic Class
Vasodilator Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 211.17
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [2]
Bioavailability
The bioavailability of drug is 50-60% [3]
Clearance
The total body clearance of drug is 1.15 L/min [4]
Elimination
The main route of elimination is the kidney with more than 60% of the administered dose was eliminated in the urine 24 hours after dosing [5]
Half-life
The concentration or amount of drug in body reduced by one-half in 1 hour [4]
Metabolism
The drug is metabolized via the hepatic [5]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 4.0588 micromolar/kg/day [6]
Unbound Fraction
The unbound fraction of drug in plasma is 0.76% [7]
Vd
The volume of distribution (Vd) of drug is 1-1.4 L/kg [4]
Water Solubility
The ability of drug to dissolve in water is measured as 4.2 mg/mL [2]
Chemical Identifiers
Formula
C8H9N3O4
IUPAC Name
2-(pyridine-3-carbonylamino)ethyl nitrate
Canonical SMILES
C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)
InChIKey
LBHIOVVIQHSOQN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
47528
ChEBI ID
CHEBI:31905
CAS Number
65141-46-0
DrugBank ID
DB09220
TTD ID
D0O2SR
VARIDT ID
DR01017
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ATP-binding cassette transporter C9 (ABCC9) TTEF5MJ ABCC9_HUMAN Activator [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Angina pectoris
ICD Disease Classification BA40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ATP-binding cassette transporter C9 (ABCC9) DTT ABCC9 6.51E-01 0.02 0.06
ATP-binding cassette transporter C9 (ABCC9) DTT ABCC9 8.46E-01 0.02 0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2411).
2 BDDCS applied to over 900 drugs
3 Clinical pharmacokinetics of diacerein. Clin Pharmacokinet. 1998 Nov;35(5):347-59.
4 Pharmacokinetic profile of nicorandil in humans: an overview. J Cardiovasc Pharmacol. 1992;20 Suppl 3:S34-44.
5 IKOREL (Nicorandil) Product Information
6 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
7 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
8 A functional role of the C-terminal 42 amino acids of SUR2A and SUR2B in the physiology and pharmacology of cardiovascular ATP-sensitive K(+) chann... J Mol Cell Cardiol. 2005 Jul;39(1):1-6.